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	hartrees
Energy at 0K	-271.407750
Energy at 298.15K	-271.415798
HF Energy	-271.038099
Nuclear repulsion energy	269.726477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3084	14.06
2	A'	3193	3064	5.81
3	A'	3178	3049	8.17
4	A'	3107	2981	17.05
5	A'	3048	2924	26.70
6	A'	1653	1586	7.26
7	A'	1537	1474	14.00
8	A'	1503	1442	5.80
9	A'	1423	1365	0.56
10	A'	1240	1189	0.93
11	A'	1208	1159	0.30
12	A'	1070	1027	6.99
13	A'	1055	1012	2.52
14	A'	1022	981	0.04
15	A'	995	955	0.05
16	A'	916	879	0.58
17	A'	802	769	0.69
18	A'	747	716	54.10
19	A'	711	682	15.99
20	A'	528	506	0.61
21	A'	476	457	8.22
22	A'	210	201	2.09
23	A"	3202	3072	33.45
24	A"	3180	3051	5.78
25	A"	3131	3004	14.89
26	A"	1632	1566	0.25
27	A"	1514	1452	13.26
28	A"	1478	1418	0.16
29	A"	1367	1312	0.00
30	A"	1351	1297	0.13
31	A"	1185	1137	0.06
32	A"	1115	1070	4.78
33	A"	1007	966	0.12
34	A"	979	939	0.00
35	A"	861	826	0.02
36	A"	635	610	0.08
37	A"	415	398	0.00
38	A"	342	328	0.28
39	A"	33	32	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.910	0.000
C2	0.007	0.195	1.198
C3	0.007	-1.196	1.201
C4	0.006	-1.897	0.000
C5	0.007	-1.196	-1.201
C6	0.007	0.195	-1.198
C7	-0.027	2.414	0.000
H8	0.012	0.732	2.137
H9	0.012	-1.730	2.140
H10	0.009	-2.977	0.000
H11	0.012	-1.730	-2.140
H12	0.012	0.732	-2.137
H13	-1.054	2.783	0.000
H14	0.465	2.820	0.882
H15	0.465	2.820	-0.882

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3953	2.4243	2.8071	2.4243	1.3953	1.5040	2.1443	3.3989	3.8874	3.3989	2.1443	2.1515	2.1533	2.1533
C2	1.3953		1.3903	2.4101	2.7724	2.3955	2.5221	1.0820	2.1432	3.3904	3.8531	3.3777	3.0433	2.6836	3.3804
C3	2.4243	1.3903		1.3905	2.4016	2.7724	3.8043	2.1431	1.0808	2.1484	3.3834	3.8544	4.2895	4.0542	4.5467
C4	2.8071	2.4101	1.3905		1.3905	2.4101	4.3109	3.3878	2.1466	1.0804	2.1466	3.3878	4.7986	4.8203	4.8203
C5	2.4243	2.7724	2.4016	1.3905		1.3903	3.8043	3.8544	3.3834	2.1484	1.0808	2.1431	4.2895	4.5467	4.0542
C6	1.3953	2.3955	2.7724	2.4101	1.3903		2.5221	3.3777	3.8531	3.3904	2.1432	1.0820	3.0433	3.3804	2.6836
C7	1.5040	2.5221	3.8043	4.3109	3.8043	2.5221		2.7196	4.6644	5.3912	4.6644	2.7196	1.0914	1.0888	1.0888
H8	2.1443	1.0820	2.1431	3.3878	3.8544	3.3777	2.7196		2.4624	4.2807	4.9351	4.2737	3.1480	2.4777	3.6982
H9	3.3989	2.1432	1.0808	2.1466	3.3834	3.8531	4.6644	2.4624		2.4768	4.2802	4.9351	5.1076	4.7426	5.4811
H10	3.8874	3.3904	2.1484	1.0804	2.1484	3.3904	5.3912	4.2807	2.4768		2.4768	4.2807	5.8576	5.8814	5.8814
H11	3.3989	3.8531	3.3834	2.1466	1.0808	2.1432	4.6644	4.9351	4.2802	2.4768		2.4624	5.1076	5.4811	4.7426
H12	2.1443	3.3777	3.8544	3.3878	2.1431	1.0820	2.7196	4.2737	4.9351	4.2807	2.4624		3.1480	3.6982	2.4777
H13	2.1515	3.0433	4.2895	4.7986	4.2895	3.0433	1.0914	3.1480	5.1076	5.8576	5.1076	3.1480		1.7576	1.7576
H14	2.1533	2.6836	4.0542	4.8203	4.5467	3.3804	1.0888	2.4777	4.7426	5.8814	5.4811	3.6982	1.7576		1.7638
H15	2.1533	3.3804	4.5467	4.8203	4.0542	2.6836	1.0888	3.6982	5.4811	5.8814	4.7426	2.4777	1.7576	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.983	C1	C2	H8	119.356
C1	C6	C5	120.983	C1	C6	H12	119.356
C1	C7	H13	110.987	C1	C7	H14	111.292
C1	C7	H15	111.292	C2	C1	C6	118.283
C2	C1	C7	120.853	C2	C3	C4	120.154
C2	C3	H9	119.771	C3	C2	H8	119.661
C3	C4	C5	119.443	C3	C4	H10	120.278
C4	C3	H9	120.075	C4	C5	C6	120.154
C4	C5	H11	120.075	C5	C4	H10	120.278
C5	C6	H12	119.661	C6	C1	C7	120.853
C6	C5	H11	119.771	H13	C7	H14	107.448
H13	C7	H15	107.448	H14	C7	H15	108.197

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.099
2	C	-0.160
3	C	-0.119
4	C	-0.145
5	C	-0.119
6	C	-0.160
7	C	-0.309
8	H	0.118
9	H	0.124
10	H	0.126
11	H	0.124
12	H	0.118
13	H	0.107
14	H	0.098
15	H	0.098

	x	y	z	Total
	-0.034	0.359	0.000	0.361
CHELPG
AIM
ESP

	x	y	z
x	6.463	-0.077	0.000
y	-0.077	14.611	0.000
z	0.000	0.000	12.634

<r²>	200.525
(<r²>)^1/2	14.161

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)